A comparative study of the electronic properties of aluminum nitride compounds

Abstract

Electronic properties of aluminum nitride in wurtzite, zinc-blende, and rock-salt phases are investigatedby a full potential-linearized augmented plane waves method based on density functional theory within standard localdensity approximation and its four improved versions. Local density approximation corrected by the generalized gradientfunctional of Perdew{Wang{Engel{Vosko is found to be more successful than the other generalized gradient functionalapproximations considered in this work for providing reasonable lattice constants, energy gaps, effective electron andhole masses, and optical features for AlN phases. Although local density approximation corrected by modi ed Becke{Johnson potential underestimates the static dielectric constants, it provides the largest energy gaps of AlN phases veryclose to the available experimental and theoretical ones reported by high-cost calculations in the literature. Hence,this approach is decided to be the most accurate scheme among other approximations of this work for electronic bandstructure calculations of aluminum nitride phases.